Purchase of Departmental Beowulf Cluster for Computational Chemistry

购买计算化学系 Beowulf 集群

基本信息

  • 批准号:
    0131132
  • 负责人:
  • 金额:
    $ 19万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Standard Grant
  • 财政年份:
    2002
  • 资助国家:
    美国
  • 起止时间:
    2002-02-01 至 2005-01-31
  • 项目状态:
    已结题

项目摘要

With support from the Chemistry Research Instrumentation and Facilities (CRIF) Program, the Department of Chemistry at the University of Pennsylvania will acquire a Departmental Beowulf Cluster for Computational Chemistry. This equipment will enhance research in the following areas: a) polyborane catalysis and coordination chemistry (Sneddon); b) computational methods for combinatorial protein design and protein folding (Saven); c) computational methods in the development of ligands for asymmetric synthesis (Kozlowski); d) dynamics of water molecules in anion solvation shells (Klein); e) the role of structure and conformational change in biological electron and ion transport (Blasie); and f) correlating alloy chemistry with metallic glass formation (Rappe).A cluster of fast, modern computer workstations is vital to serving the computing needs of active research departments. Such a "computer network" also serves as a development environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities, and supports research in state-of-the-art applications of parallel processing. These studies will have a significant impact in a number of areas, including development of more efficient catalysts, biochemistry and materials sciences.
在化学研究仪器和设施(CRIF)计划的支持下,宾夕法尼亚大学化学系将获得一个用于计算化学的部门Beowulf集群。 该设备将加强以下领域的研究:a)聚硼烷催化和配位化学(Sneddon); B)组合蛋白质设计和蛋白质折叠的计算方法(Saven); c)开发不对称合成配体的计算方法(Kozlowski); d)阴离子溶剂化壳层中水分子的动力学(Klein); e)结构和构象变化在生物电子和离子传递中的作用(Blasie);和f)将合金化学与金属玻璃形成相关联(Rappe)。一种快速,现代化的电脑工作站对满足研究部门的计算需求至关重要。这样的“计算机网络”也可以作为新的理论代码和算法的开发环境,提供最先进的图形和可视化设施,并支持并行处理的最先进应用的研究。 这些研究将在许多领域产生重大影响,包括开发更有效的催化剂、生物化学和材料科学。

项目成果

期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)

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Hai-Lung Dai其他文献

Ultraviolet laser-induced formation of thin silicon oxide film from the precursor β-chloroethyl silsesquioxane
  • DOI:
    10.1557/jmr.1999.0132
  • 发表时间:
    2011-01-31
  • 期刊:
  • 影响因子:
    2.900
  • 作者:
    Jaya Sharma;Donald H. Berry;Russell J. Composto;Hai-Lung Dai
  • 通讯作者:
    Hai-Lung Dai
Time-Resolved Studies of Adsorption and Transport of a Hydrophobic Ion at Escherichia coli Bacterial Membranes by Second Harmonic Generation
  • DOI:
    10.1016/j.bpj.2008.12.654
  • 发表时间:
    2009-02-01
  • 期刊:
  • 影响因子:
  • 作者:
    Jia Zeng;Heather Eckenrode;Hai-Lung Dai
  • 通讯作者:
    Hai-Lung Dai
The effect of adsorption of Na on Cu(1 1 0) surface states probed by second harmonic generation
  • DOI:
    10.1016/j.susc.2005.03.047
  • 发表时间:
    2005-06-01
  • 期刊:
  • 影响因子:
  • 作者:
    Susan M. Dounce;Hai-Lung Dai
  • 通讯作者:
    Hai-Lung Dai
Aniline on Ag(1 1 1): Adsorption configuration, adsorbate–substrate bond, and inter-adsorbate interactions
  • DOI:
    10.1016/j.susc.2005.05.048
  • 发表时间:
    2005-09-01
  • 期刊:
  • 影响因子:
  • 作者:
    Thomas J. Rockey;Minchul Yang;Hai-Lung Dai
  • 通讯作者:
    Hai-Lung Dai
Carrier recombination of organic-inorganic 3D halide perovskite single crystals
有机-无机3D卤化物钙钛矿单晶的载流子复合
  • DOI:
    10.1063/1674-0068/cjcp1911197
  • 发表时间:
    2020-05
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Chao He;Xia Li;Yu-hao Wu;Hai-Lung Dai;Dong-feng Zhao;Yang Chen
  • 通讯作者:
    Yang Chen

Hai-Lung Dai的其他文献

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{{ truncateString('Hai-Lung Dai', 18)}}的其他基金

Antimicrobial-Membrane Interactions in Living Bacteria
活细菌中抗菌剂与膜的相互作用
  • 批准号:
    2105387
  • 财政年份:
    2021
  • 资助金额:
    $ 19万
  • 项目类别:
    Standard Grant
Nonlinear Light Scattering Spectroscopy and Microscopy of Molecular Interactions at Biological Surfaces
生物表面分子相互作用的非线性光散射光谱和显微镜
  • 批准号:
    1465096
  • 财政年份:
    2015
  • 资助金额:
    $ 19万
  • 项目类别:
    Standard Grant
Molecular Interaction with Colloidal Surfaces Probed By Nonlinear Light Scattering
通过非线性光散射探测分子与胶体表面的相互作用
  • 批准号:
    1058883
  • 财政年份:
    2011
  • 资助金额:
    $ 19万
  • 项目类别:
    Standard Grant
Nonlinear Optical Probe of Adsorption and Structure of Molecules on Nanometer and Micron Size Colloidal Particles
纳米和微米尺寸胶体颗粒吸附和分子结构的非线性光学探针
  • 批准号:
    0616836
  • 财政年份:
    2007
  • 资助金额:
    $ 19万
  • 项目类别:
    Continuing Grant
Inter- and Intra-Molecular Dynamics of Highly Vibrationally Excited Molecules
高振动激发分子的分子间和分子内动力学
  • 批准号:
    0111520
  • 财政年份:
    2001
  • 资助金额:
    $ 19万
  • 项目类别:
    Standard Grant
Purchase of an X-ray Diffractometer Equipped with a CCD-Detector
购买配备 CCD 探测器的 X 射线衍射仪
  • 批准号:
    0091925
  • 财政年份:
    2001
  • 资助金额:
    $ 19万
  • 项目类别:
    Standard Grant
Acquisition of a Time-Resolved Step Scan Fourier Transform Spectrometer
时间分辨步进扫描傅里叶变换光谱仪的采集
  • 批准号:
    0078181
  • 财政年份:
    2000
  • 资助金额:
    $ 19万
  • 项目类别:
    Standard Grant
Teacher Enhancement in Chemistry: Creation of a Master in Chemical Education Program for Secondary School Teachers in Delaware, Maryland, New Jersey and Pennsylvania
化学教师提升:为特拉华州、马里兰州、新泽西州和宾夕法尼亚州的中学教师创建化学教育硕士项目
  • 批准号:
    9911825
  • 财政年份:
    2000
  • 资助金额:
    $ 19万
  • 项目类别:
    Continuing Grant
Purchase of High-Performance Computing Environment for Research in Theoretical Biophysical Chemistry
购买高性能计算环境用于理论生物物理化学研究
  • 批准号:
    9816497
  • 财政年份:
    1999
  • 资助金额:
    $ 19万
  • 项目类别:
    Standard Grant
Electronic and Vibrational Energy Transfer Dynamics Studied Through van der Waals Complexes
通过范德华配合物研究电子和振动能量传递动力学
  • 批准号:
    9626129
  • 财政年份:
    1996
  • 资助金额:
    $ 19万
  • 项目类别:
    Continuing grant

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